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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Interaction of Chelerythrine with Keyhole Limpet Hemocyanin: a Fluorescence Spectroscopy and Molecular Docking Study

The quenching mechanism between chelerythrine (CHE) and keyhole limpet hemocyanin (KLH) was investigated using fluorescence spectroscopy and molecular docking. The experiments were conducted at three different temperatures (293, 298, and 303 K). The results revealed that the intrinsic fluorescence of KLH was strongly quenched by CHE through a static quenching mechanism. The thermodynamic parameters (ΔG, ΔH, and ΔS) of the interaction were calculated, indicating that the interaction between CHE and KLH was spontaneous and that van der Waals forces and hydrogen bond formation played major roles in the binding process. The intrinsic fluorescence of the tyrosine and tryptophan residues in KLH was studied by synchronous fluorescence, which suggested that CHE changed the conformation of KLH. Finally, molecular docking was used to obtain detailed information on the binding sites and binding affinities between CHE and KLH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Spectroscopic Evidence of Phosphorous Heterocycle–DNA Interaction and its Verification by Docking Approach

In the present work, the interaction of phosphorous heterocycle (PH) with calf thymus DNA (CTDNA) has been studied using spectroscopy and verified by molecular modeling which is found to be in consonance with each other. Apparent association constant (K{sub app} = 4.77 × 10{sup 3} M{sup − 1}), calculated using UV–Vis spectra indicating an adequate complex formation between CTDNA and PH. A dynamic mode of the fluorescence quenching mechanism in case of ethidium bromide (EB) + CTDNA by PH has been observed confirming formation of DNA-PH complex. A moderate binding constants of PH with CTDNA + EB has been observed (2.74 × 10{sup 4} M{sup − 1} at 293 K) by means of fluorescence data. Calculated values of thermodynamic parameters enthalpy change (ΔH) and entropy change (ΔS), suggests weak (van der Walls like) force and hydrogen bonds playing the main role in the binding of PH to CTDNA. Furthermore, the results of circular dichroism (CD) reveal that PH does not disturb native conformation of CTDNA. As observed from absorption and fluorescence spectroscopy the binding mode of PH with DNA was indicative of a non-intercalative binding, which was supposed to be a groove binding. The molecular modeling results show that PH is capable of binding DNA having docking binding energy = -7.26 kcal × mol{sup − 1}. Above mentioned experimental results are found to be in consonance with molecular docking simulations and supports the CTDNA-PH binding. .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Chemical Degradation of Poly(ethylene terephthalate) for Potential Antimicrobial Activity Evaluation and Molecular Docking Study

Oxadiazole derivatives have been extensively studied for their specific and potent pharmacological property. Oxadiazole ring is susceptible to undergo electrophilic and nucleophilic substitution which makes it an interesting candidate to synthesize new derivatives with potential biological activity. Keeping in view their significance, the present work highlights the synthesis of a series of new oxadiazole derivatives from recycled poly(ethylene terephthalate) PET by chemical route. The aminolyzed product of PET i.e. terephthalic dihydrazide is being used for preparation of oxadiazole derivatives. The characterization of the synthesized product was done via FTIR, UV–visible, {sup 1}H-NMR and thermal analysis. The compounds showed potential antimicrobial activity against Candida albicans, Rhizopus, Bacillus cereus and Escherichia coli. Further, molecular docking of the compounds were studied for target proteins Sterol 14α-demethylase, TREX1, and Glucosamine-6-phosphate synthase. The binding energy between the target protein and ligand is calculated and interaction between the two is discussed. The antimicrobial activity carried out for the derivatives were in close correlation with in silico docking study performed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Homology modeling and docking of AahII-Nanobody complexes reveal the epitope binding site on AahII scorpion toxin

Highlights: • AahII specific nanobodies share common CDRs sequence patterns. • Residues forming sequences' pattern interact specifically with AahII. • CDR1 Tyr27, Tyr29 and Ser30 polar residues are involved in AahII neutralization. • Interacting AahII Arg62/NbAahII10 CDR3 Asp112 charged residues are crucial. • AahII-NbAahII10 trapping involves a distinct toxin 3D orientation. Scorpion envenoming and its treatment is a public health problem in many parts of the world due to highly toxic venom polypeptides diffusing rapidly within the body of severely envenomed victims. Recently, 38 AahII-specific Nanobody sequences (Nbs) were retrieved from which the performance of NbAahII10 nanobody candidate, to neutralize the most poisonous venom compound namely AahII acting on sodium channels, was established. Herein, structural computational approach is conducted to elucidate the Nb-AahII interactions that support the biological characteristics, using Nb multiple sequence alignment (MSA) followed by modeling and molecular docking investigations (RosettaAntibody, ZDOCK software tools). Sequence and structural analysis showed two dissimilar residues of NbAahII10 CDR1 (Tyr27 and Tyr29) and an inserted polar residue Ser30 that appear to play an important role. Indeed, CDR3 region of NbAahII10 is characterized by a specific Met104 and two negatively charged residues Asp115 and Asp117. Complex dockings reveal that NbAahII17 and NbAahII38 share one common binding site on the surface of the AahII toxin divergent from the NbAahII10 one's. At least, a couple of NbAahII10 – AahII residue interactions (Gln38 – Asn44 and Arg62, His64, respectively) are mainly involved in the toxic AahII binding site. Altogether, this study gives valuable insights in the design and development of next generation of antivenom.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Host cell and viral protease targets of human SERPINs identified by in silico docking

Serine protease inhibitors (SERPINs) are involved in various physiological processes and diseases, such as inflammation, cancer metastasis, and neurodegeneration. Their role in viral infections is poorly understood, as their expression patterns during infection and the range of proteases they target have yet to be fully characterized. Here, we show widespread expression of human SERPINs in response to respiratory virus infections, both in bronchioalveolar lavages from COVID-19 patients and in polarized human airway epithelial cultures. Using in silico docking of 10 SERPINs to 48 host proteases, we confirm known targets and predict new interactions. Protease activity assays validated selected interactions, confirming the newly predicted host targets for PAI-1 (SERPINE1) and PAI-2 (SERPINB2). PAI-1 inhibits cathepsin L, essential for SARS-CoV-2 maturation, and suppresses multi-cycle replication of both ancestral SARS-CoV-2 WA-1 and its variant Omicron BA.1. In addition, we identify PAI-2 as an antiviral SERPIN that reduces infectivity of human adenovirus 5 by directly inhibiting the adenoviral protease. Our study leverages in silico docking using full-length 3D protein structures to uncover new SERPIN targets, offering a range of candidate targets for therapeutic interventions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Molecular docking predictions of fragrance binding to human leukocyte antigen molecules

Abstract Background Over 4000 small chemicals have been identified as allergens capable of inducing skin sensitization. Many sensitizers are hypothesized to act as haptens producing novel antigens, which can be presented to T cells by human leukocyte antigens (HLAs). Recent studies suggest that some chemical allergens use hapten‐independent mechanisms. Objective To determine whether molecular docking can identify HLA molecules that bind skin‐sensitizing chemical allergens. Methods Structural models of HLA molecules were used as the basis for molecular docking of 22 chemical allergens. Allergens predicted to bind HLA‐B*57:01 were tested for their ability to stimulate T cells by the use of proliferation and interferon‐gamma enzyme‐linked immunospot assays. Results Chemical allergens that did not satisfy the criteria for hapten activity in vitro were predicted to bind more strongly to common HLA isoforms than those with known hapten activity. HLA‐B*57:01, which is an HLA allele required for drug hypersensitivity reactions, was predicted to bind several allergens, including benzyl benzoate, benzyl cinnamate, and benzyl salicylate. In in vitro T cell stimulation assays, benzyl salicylate and benzyl cinnamate were found to stimulate T cell responses from HLA‐B*57:01 carriers. Conclusions These data suggest that small‐molecule skin sensitizers have the potential to interact with HLA, and show that T cell‐based in vitro assays may be used to evaluate the immunogenicity of skin‐sensitizing chemicals.

Schutte, Ryan J.↗
DOE OSTI2018

Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Opioids represent a highly-abused and highly potent class of drugs that have become a significant threat to public safety. Often there are little to no pharmacological and toxicological data available for new, illicitly used and abused opioids, and this has resulted in a growing number of serious adverse events, including death. The large influx of new synthetic opioids permeating the street-drug market, including fentanyl and fentanyl analogs, has generated the need for a fast and effective method to evaluate the risk a substance poses to public safety. In response, the US FDA’s Center for Drug Evaluation and Research (CDER) has developed a rapidly-deployable, multi-pronged computational approach to assess a drug’s risk to public health. A key component of this approach is a molecular docking model to predict the binding affinity of biologically uncharacterized fentanyl analogs to the mu opioid receptor. The model was validated by correlating the docking scores of structurally diverse opioids with experimentally determined binding affinities. Fentanyl derivatives with subnanomolar binding affinity at the mu receptor (e.g. carfentanil and lofentanil) have significantly lower binding scores, while less potent fentanyl derivatives have increased binding scores. The strong correlation between the binding scores and the experimental binding affinities suggests that this approach can be used to accurately predict the binding strength of newly identified fentanyl analogs at the mu receptor in the absence of in vitro data and may assist in the temporary scheduling of those substances that pose a risk to public safety.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1970

The Apollo Docking System

The Apollo docking system is the means by which the Apollo command and service modules and the lunar module are connected and disconnected during a lunar-landing mission. The system incorporates a CSM probe assembly that mates with a drogue assembly on the LM. Twelve automatic latches mounted on the CSM docking ring provide for structural integrity between the vehicles and for tunnel sealing during crew transfer. A functional description of the flight hardware and the alternate concepts that were evaluated to determine the system best suited to Apollo requirements are presented.

Kenneth A Bloom↗
NASA NTRS1972

Docking devices for Soyuz-type spacecraft

Two docking device designs for Soyuz-type spacecraft are compared. The first was flight tested successfully; the second achieves rigid and exact joining of two spacecraft, while incorporating changes to allow for the intravehicular transfer of crew members. The main functions of the docking device are considered, with the means by which they are accomplished, and measures for increasing its reliability and flexibility in service are noted.

V. S. Syromyatnikov↗
NASA NTRS1972

Dynamic testing of docking system hardware

Extensive dynamic testing was conducted to verify the flight readiness of the Apollo docking hardware. Testing was performed on a unique six degree-of-freedom motion simulator controlled by a computer that calculated the associated spacecraft motions. The test system and the results obtained by subjecting flight-type docking hardware to actual impact loads and resultant spacecraft dynamics are described.

Dorland, W. D.↗
NASA NTRS1973

Engineering principles to assure compatible docking between future spacecraft of USA and USSR

An androgynous peripheral type docking mechanism concept selected by the U.S. and the USSR is described. The rationale supporting the selection of the concept, the mechanical principles inherent to the concept, and the probable nature of future designs stemming from the concept are discussed. Operational situations prior to docking, impact conditions, energy absorption, and structural joining of two spacecraft are examined.

Johnson, C. C.↗
NASA NTRS1974

Laser space rendezvous and docking tradeoff

A spaceborne laser radar (LADAR) was configured to meet the requirements for rendezvous and docking with a cooperative object in synchronous orbit. The LADAR, configurated using existing pulsed CO2 laser technology and a 1980 system technology baseline, is well suited for the envisioned space tug missions. The performance of a family of candidate LADARS was analyzed. Tradeoff studies as a function of size, weight, and power consumption were carried out for maximum ranges of 50, 100, 200, and 300 nautical miles. The investigation supports the original contention that a rendezvous and docking LADAR can be constructed to offer a cost effective and reliable solution to the envisioned space missions. In fact, the CO2 ladar system offers distinct advantages over other candidate systems.

Adelman, S.↗
NASA NTRS1974

Unmanned docking

An algorithm is developed which effects unmanned docking of two space vehicles. The docking is controlled by an onboard computer and sensor. Control laws are expressed in two phase-plane trajectories such that modest computer load results. Simulation reveals time-fuel trades and effects of orbit, noise, etc.

Pace, M.↗
NASA NTRS1976

Space Tug Docking Study. Volume 1: Executive Summary

Results of a detailed systems analysis of the entire rendezvous and docking operation to be performed by the all-up space tug are presented. Specific areas investigated include: generating of operational requirements and a data base of candidate operational techniques and subsystem mechanizations; selection and ranking of integrated system designs capable of meeting the requirements generated; and definition of this simulation/demonstration program required to select and prove the most effective manual, autonomous, and hybrid rendezvous and docking systems.

Source record↗
NASA NTRS1976

Apollo-Soyuz test project docking system

The United States and Soviet Union in July 1975 successfully completed a joint space mission utilizing each country's spacecraft and the compatible docking system designed and fabricated by each country. The compatible docking system is described, along with the extensive research, development, and testing leading up to the successful mission. It also describes the formulation and implementation of methods for breaking the language barrier, bridging the extensive distances for communication and travel, and adjusting to each country's different culture during the three-year development program.

Swan, W. L., Jr.↗